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NCID-ZINC05567267

 MMsINC code: MMs02475986
Type: Neutral
Formula: C23H24F3NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(N(C(=O)C(F)(F)F)C)CCc1c2c(OC)c(OC)c(O
C)c1
InChI:   InChI=1/C23H24F3NO5S/c1-27(22(29)23(24,25)26)15-8-6-12-10-17(30-2)20(31-3)21(32-4)19(12)13-7-9-18(33-5)16(28)11-14(13)15/h7,9-11,15H,6,8H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.507 g/mol  logS: -6.11905  SlogP: 4.60717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276097  Sterimol/B1: 2.25362  Sterimol/B2: 4.26119  Sterimol/B3: 5.28202
  Sterimol/B4: 10.4418  Sterimol/L: 15.4149 
 
 Surface and Volume Properties
  Accessible surface: 661.358  Positive charged surface: 413.207  Negative charged surface: 248.151  Volume: 408.25
  Hydrophobic surface: 452.399  Hydrophilic surface: 208.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.